[Pw_forum] pwscf 'Relax' problem

[Konrad Gruszka]

Dear Community,

I've finally managed to solve this problem, so in general I write this 
if someone will be dealing with same/similar case.

The whole problem was in launch command. On the machine on which I work 
are installed two communication environments mpi and openmpi. So the run 
command (mpiexec) was wrong, and in my case I have to use 'mpirun.mpich'.

After that, any of mentioned communicates disappeared.

Regards,
Konrad Gruszka

Assistant prof.,
Czestochowa University of Technology, Poland

W dniu 30.03.2015 o 22:50, Konrad Gruszka pisze:
> Dear Community,
>
> I'm new in QE. I'm using the 5.1.1 version on linux platform.
> While trying to do the relax computation, I'm experiencing the following
> problem:
>
>     Error in routine bfgs (1):
>         step_old is NOT normalized
>
> (this is not from the start, it appears after some time, e.g. after 3
> hours)
>
> then a little later (couple minutes), I've get about 50 lines similar
> like those below:
>
>        c_bands:  2 eigenvalues not converged
>        c_bands:  2 eigenvalues not converged
>        c_bands:  2 eigenvalues not converged
>        c_bands:  2 eigenvalues not converged
>        c_bands:  2 eigenvalues not converged
>        c_bands:  1 eigenvalues not converged
>        c_bands:  1 eigenvalues not converged
>        c_bands:  1 eigenvalues not converged
>        c_bands:  1 eigenvalues not converged
>
> and at the same time in console:
>
> darnok at darkstar:~/qe/espresso-5.1.1/moje/YFe5$ mpirun -np 8 pw.x -in
> yfe5.geopt.in -npool 1 > yfe5.geopt.out
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
> Then only one process (out of 8) remains and continues to run. My
> questions are:
> 1. If this computation will terminate normally at the end, can I trust
> the results?
> 2. How to solve this problem?
> 3. For relax calculations I've read that the K_points section probably
> should be more like 1 1 1 0 0 0 (but why?)
> 4. Any other tips to speed up the calculations of below physical problem?
>
> This is my input file:
>
>    &control
>       prefix='YFe5',
>       restart_mode='from_scratch'
>       calculation='relax'
>       pseudo_dir='/home/darnok/qe/espresso-5.1.1/pseudo/'
>       outdir = '/home/darnok/qe/espresso-5.1.1/tempdir/'
>    /
>    &system
>       ibrav=  4, celldm(1) =9.505, nat=  6, ntyp= 2, celldm(3)= 0.77,
>       ecutwfc = 80.0, smearing = 'gaussian', occupations = "smearing",
> degauss=0.02,
>    /
>    &electrons
>    mixing_mode = 'plain'
>    mixing_beta = 0.7
>    /
>
>    &ions
>    /
>
> ATOMIC_SPECIES
>    Fe  55.845  Fe.pbe-mt_fhi.UPF
>    Y  88.906  Y.pbe-mt_fhi.UPF
>
> ATOMIC_POSITIONS {crystal}
>    Y 0.00 0.00 0.00
>    Fe 0.33 0.66 0.00
>    Fe 0.66 0.33 0.50
>    Fe 0.50 0.00 0.50
>    Fe 0.00 0.50 0.50
>    Fe 0.50 0.50 0.50
> K_POINTS {automatic}
>      9 9 9 0 0 0
>
> Thanks in advance
> Konrad Gruszka
>
>
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-- 
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki